Molecular Dynamics Simulation on MD17 Aspirin (test)
1Force MAE (meV/Å)ET-OREO
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| ET-OREOFine-tuning samples=9,500, Pre-trained=true2023.08 | 1 | 3,000 | — | — | |
| NequIP2023.08 | 2.3 | 3,000 | — | — | |
| GemNet-T2023.08 | 3.3 | 7,250 | — | — | |
| ET-OREFine-tuning samples=9,500, Pre-trained=true2023.08 | 4.2 | 9,442 | — | — | |
| GemNet-dT2023.08 | 5.1 | 192,132 | — | — | |
| TorchMDNetFine-tuning samples=9,5002023.08 | 7.4 | 10,245 | — | — | |
| DimeNet2023.08 | 10 | 5,412 | — | — | |
| Hamiltonian Flow MapTimestep=1 fs2026.01 | — | — | — | 0.027 | |
| Hamiltonian Flow MapTimestep=3 fs2026.01 | — | — | — | 0.035 | |
| Hamiltonian Flow MapTimestep=5 fs2026.01 | — | — | — | 0.038 | |
| Hamiltonian Flow MapTimestep=7 fs2026.01 | — | — | — | 0.042 | |
| Hamiltonian Flow MapTimestep=9 fs2026.01 | — | — | — | 0.046 | |
| MLFFTimestep=0.5 fs2026.01 | — | — | — | 0.03 |